[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate

C20H29NO11 — CID 10575900

IUPAC[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)CCN1C(C)=O
InChIInChI=1S/C20H29NO11/c1-10(22)21-8-7-16(29-12(3)24)18(21)20(32-15(6)27)19(31-14(5)26)17(30-13(4)25)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyYXDSNSHXDWNJGA-USYVTKNRSA-N
MW459.45 g/mol
LogP-0.10
Rot. Bonds9

About [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate

[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate (PubChem CID 10575900) has the molecular formula C20H29NO11 and a molecular weight of 459.45 g/mol. Its IUPAC name is [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
PubChem CID10575900
Molecular FormulaC20H29NO11
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)CCN1C(C)=O
InChIInChI=1S/C20H29NO11/c1-10(22)21-8-7-16(29-12(3)24)18(21)20(32-15(6)27)19(31-14(5)26)17(30-13(4)25)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyYXDSNSHXDWNJGA-USYVTKNRSA-N
XLogP-0.10
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate (CID 10575900) is [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)CCN1C(C)=O.
What is the InChIKey of [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is YXDSNSHXDWNJGA-USYVTKNRSA-N. The full InChI is InChI=1S/C20H29NO11/c1-10(22)21-8-7-16(29-12(3)24)18(21)20(32-15(6)27)19(31-14(5)26)17(30-13(4)25)9-28-11(2)23/h16-20H,7-9H2,1-6H3/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?
[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 459.45 g/mol, XLogP of -0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 10575900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).